Hyperfine-Resolved Near-Infrared Spectra of H217O

• Published in: The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Vol. 125; no. 36; pp. 7884 - 7890
• Main Authors: Melosso, Mattia, Diouf, Meissa L, Bizzocchi, Luca, Harding, Michael E, Cozijn, Frank M J, Puzzarini, Cristina, Ubachs, Wim
• Format: Journal Article
• Language: English
• Published: American Chemical Society 16.09.2021
• ISSN: 1089-5639; 1520-5215
• DOI: 10.1021/acs.jpca.1c05681

Huge efforts have recently been taken in the derivation of accurate compilations of rovibrational energies of water, one of the most important reference systems in spectroscopy. Such precision is desirable for all water isotopologues, although their investigation is challenged by hyperfine effects in their spectra. Frequency-comb locked noise-immune cavity-enhanced optical-heterodyne molecular spectroscopy (NICE-OHMS) allows for achieving high sensitivity, resolution, and accuracy. This technique has been employed to resolve the subtle hyperfine splittings of rovibrational transitions of H 2 17 O in the near-infrared region. Simulation and interpretation of the H 2 17 O saturation spectra have been supported by coupled-cluster calculations performed with large basis sets and accounting for high-level corrections. Experimental 17 O hyperfine parameters are found in excellent agreement with the corresponding computed values. The need of including small hyperfine effects in the analysis of H 2 17 O spectra has been demonstrated together with the ability of the computational strategy employed for providing quantitative predictions of the corresponding parameters.